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A new method to code non-circle molecules: CMP algorithm
Alternative TitleActa Phys.-Chim. Sin.
He, XF; Zhou, JJ
1998-08-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume14Issue:8Pages:676-681
AbstractBy the use of ordering-tree and connectivity matrix, a new algorithm to code non-circle molecules, called connectivity matrix polynomial (CMP) algorithm, is developed. The algorithm can not only differentiate asymmetrical atoms, but also make the two-direction mapping between codes and non-circle molecular structures. That is, from the molecular structure, a unique code carl be obtained, and fi om the unique code, the specific molecular structure can be derived.; By the use of ordering-tree and connectivity matrix, a new algorithm to code non-circle molecules, called connectivity matrix polynomial (CMP) algorithm, is developed. The algorithm can not only differentiate asymmetrical atoms, but also make the two-direction mapping between codes and non-circle molecular structures. That is, from the molecular structure, a unique code carl be obtained, and fi om the unique code, the specific molecular structure can be derived.
KeywordTopological Index Connectivity Matrix
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB19980802
URL查看原文
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000075809200002
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Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6001
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
He, XF,Zhou, JJ. A new method to code non-circle molecules: CMP algorithm[J]. ACTA PHYSICO-CHIMICA SINICA,1998,14(8):676-681.
APA He, XF,&Zhou, JJ.(1998).A new method to code non-circle molecules: CMP algorithm.ACTA PHYSICO-CHIMICA SINICA,14(8),676-681.
MLA He, XF,et al."A new method to code non-circle molecules: CMP algorithm".ACTA PHYSICO-CHIMICA SINICA 14.8(1998):676-681.
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